MMsINC Database Search


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MMsINC code: MMs03417521

Type: Neutral
Formula: C₂₀H₂₃N

SMILES:

N(C(Cc1ccccc1)c1ccccc1)(CC=C)CC=C

InChI:

InChI=1/C20H23N/c1-3-15-21(16-4-2)20(19-13-9-6-10-14-19)17-18-11-7-5-8-12-18/h3-14,20H,1-2,15-17H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4817 kcal/mol

Physical Properties
Molecular Weight: 277.411 g/mol	logS: -4.07816	SlogP: 4.73987	Reactive groups: 0

Topological Properties
Globularity: 0.413152	Sterimol/B1: 2.42972	Sterimol/B2: 2.49044	Sterimol/B3: 7.61011
Sterimol/B4: 8.11787	Sterimol/L: 14.2266

Surface and Volume Properties
Accessible surface: 539.952	Positive charged surface: 308.992	Negative charged surface: 230.961	Volume: 311.75
Hydrophobic surface: 448.564	Hydrophilic surface: 91.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03417522
PUBCHEM-ZINC05852305